5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide

C13H17FN2O3S2 — CID 63288473

IUPAC5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide
SMILESCOCCN(C1CC1)S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H17FN2O3S2/c1-19-7-6-16(9-2-3-9)21(17,18)10-4-5-12(14)11(8-10)13(15)20/h4-5,8-9H,2-3,6-7H2,1H3,(H2,15,20)
InChIKeyJVUVTMPKAODIOK-UHFFFAOYSA-N
MW332.42 g/mol
LogP1.26
Rot. Bonds7

About 5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide

5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide (PubChem CID 63288473) has the molecular formula C13H17FN2O3S2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide
PubChem CID63288473
Molecular FormulaC13H17FN2O3S2
Molecular Weight332.42 g/mol
Exact Mass332.07
IUPAC Name5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide
SMILESCOCCN(C1CC1)S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H17FN2O3S2/c1-19-7-6-16(9-2-3-9)21(17,18)10-4-5-12(14)11(8-10)13(15)20/h4-5,8-9H,2-3,6-7H2,1H3,(H2,15,20)
InChIKeyJVUVTMPKAODIOK-UHFFFAOYSA-N
XLogP1.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-cyclopropyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61109405
5-[cyclopropyl(cyclopropylmethyl)sulfamoyl]-2-fluorobenzenecarbothioamide
CID 64521555
5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879268
3-amino-N-cyclopropyl-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 63322186
4-(aminomethyl)-N-cyclopropyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61451779
3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 60951447
N-(2-aminoethyl)-N-cyclopropyl-3,4-difluorobenzenesulfonamide
CID 61350715
N-cyclopropyl-3-(1-hydroxyethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 61455432
N-cyclopropyl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61045049
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide
CID 63288509
2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide
CID 63865442
N-cyclopropyl-N-(2-methoxyethyl)-3-propanoylbenzenesulfonamide
CID 61251839

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide (CID 63288473) is 5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide is COCCN(C1CC1)S(=O)(=O)c1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide?
The InChIKey is JVUVTMPKAODIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S2/c1-19-7-6-16(9-2-3-9)21(17,18)10-4-5-12(14)11(8-10)13(15)20/h4-5,8-9H,2-3,6-7H2,1H3,(H2,15,20).
What are the key properties of 5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide?
5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide has a molecular weight of 332.42 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 63288473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).